1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-propan-2-ylazepan-2-one

C12H18ClN3OS — CID 80611447

IUPAC1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-propan-2-ylazepan-2-one
SMILESCC(C)C1CCC(=O)N(Cc2nnc(Cl)s2)CC1
InChIInChI=1S/C12H18ClN3OS/c1-8(2)9-3-4-11(17)16(6-5-9)7-10-14-15-12(13)18-10/h8-9H,3-7H2,1-2H3
InChIKeyTVJRXACBLIYFBI-UHFFFAOYSA-N
MW287.82 g/mol
LogP2.98
Rot. Bonds3

About 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-propan-2-ylazepan-2-one

1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-propan-2-ylazepan-2-one (PubChem CID 80611447) has the molecular formula C12H18ClN3OS and a molecular weight of 287.82 g/mol. Its IUPAC name is 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-propan-2-ylazepan-2-one.

Molecular Properties

Compound Name1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-propan-2-ylazepan-2-one
PubChem CID80611447
Molecular FormulaC12H18ClN3OS
Molecular Weight287.82 g/mol
Exact Mass287.09
IUPAC Name1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-propan-2-ylazepan-2-one
SMILESCC(C)C1CCC(=O)N(Cc2nnc(Cl)s2)CC1
InChIInChI=1S/C12H18ClN3OS/c1-8(2)9-3-4-11(17)16(6-5-9)7-10-14-15-12(13)18-10/h8-9H,3-7H2,1-2H3
InChIKeyTVJRXACBLIYFBI-UHFFFAOYSA-N
XLogP2.98
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.82
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-propan-2-ylazepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-propan-2-ylazepan-2-one?
The IUPAC name of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-propan-2-ylazepan-2-one (CID 80611447) is 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-propan-2-ylazepan-2-one.
What is the SMILES notation for 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-propan-2-ylazepan-2-one?
The canonical SMILES for 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-propan-2-ylazepan-2-one is CC(C)C1CCC(=O)N(Cc2nnc(Cl)s2)CC1.
What is the InChIKey of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-propan-2-ylazepan-2-one?
The InChIKey is TVJRXACBLIYFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3OS/c1-8(2)9-3-4-11(17)16(6-5-9)7-10-14-15-12(13)18-10/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-propan-2-ylazepan-2-one?
1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-propan-2-ylazepan-2-one has a molecular weight of 287.82 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5-propan-2-ylazepan-2-one is sourced from PubChem (CID 80611447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).